# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:59:17 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-(difluoromethyl)-L-ornithine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCC[C@@](N)(C(F)F)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 DMO  DMO  2-(difluoromethyl)-L-ornithine  ligand  23  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DMO
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 DMO  CAO   C  CT     0  -0.166  -1.4054   2.3921   0.0565
 DMO  CO    C  CH1    0   0.571  -2.6268   3.1668   0.5380
 DMO  NO    N  NH2    0  -0.819  -1.9036   1.5818  -1.0479
 DMO  CBO   C  CH2    0  -0.417  -0.9434   1.4837   1.2023
 DMO  CGO   C  CH2    0  -0.461   0.2401   0.5810   0.8729
 DMO  CDO   C  CH2    0  -0.279   0.7254  -0.1811   2.1051
 DMO  NEO   N  NH2    0  -0.791   1.8358  -1.0938   1.8844
 DMO  C     C  C      0   0.406  -0.2803   3.4012  -0.3510
 DMO  O     O  O      0  -0.594  -0.0542   3.5264  -1.5688
 DMO  OH    O  OC    -1  -0.598   0.2856   4.0019   0.5803
 DMO  F1    F  F      0  -0.345  -2.3886   3.9121   1.6528
 DMO  F2    F  F      0  -0.358  -3.0299   4.0572  -0.4211
 DMO  HCO1  H  HCH1   0   0.184  -3.4654   2.4979   0.7474
 DMO  HNO1  H  HNH2   0   0.346  -1.2813   0.7980  -1.1952
 DMO  HNO2  H  HNH2   0   0.340  -1.8257   2.1287  -1.8972
 DMO  HBO1  H  HCH2   0   0.219  -1.7860   0.8604   1.5240
 DMO  HBO2  H  HCH2   0   0.231  -0.6743   2.1053   2.0562
 DMO  HGO1  H  HCH2   0   0.221   1.0702   1.1732   0.4749
 DMO  HGO2  H  HCH2   0   0.210  -0.0180  -0.1517   0.1007
 DMO  HDO1  H  HCH2   0   0.213  -0.1063  -0.7520   2.5283
 DMO  HDO2  H  HCH2   0   0.213   1.0189   0.5382   2.8758
 DMO  HEO1  H  HNH2   0   0.337   1.5631  -1.7948   1.2058
 DMO  HEO2  H  HNH2   0   0.337   2.6027  -0.5894   1.4558

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 DMO  CAO  CO    single  1.524  0.020  1.524
 DMO  CAO  NO    single  1.458  0.020  1.458
 DMO  CAO  CBO   single  1.533  0.020  1.533
 DMO  CAO  C     single  1.565  0.020  1.565
 DMO  CO   F1    single  1.362  0.020  1.362
 DMO  CO   F2    single  1.369  0.020  1.369
 DMO  CO   HCO1  single  0.970  0.020  1.090
 DMO  NO   HNO1  single  0.890  0.020  1.040
 DMO  NO   HNO2  single  0.890  0.020  1.040
 DMO  CBO  CGO   single  1.525  0.020  1.525
 DMO  CBO  HBO1  single  0.970  0.020  1.090
 DMO  CBO  HBO2  single  0.970  0.020  1.090
 DMO  CGO  CDO   single  1.528  0.020  1.528
 DMO  CGO  HGO1  single  0.970  0.020  1.090
 DMO  CGO  HGO2  single  0.970  0.020  1.090
 DMO  CDO  NEO   single  1.454  0.020  1.454
 DMO  CDO  HDO1  single  0.970  0.020  1.090
 DMO  CDO  HDO2  single  0.970  0.020  1.090
 DMO  NEO  HEO1  single  0.890  0.020  1.040
 DMO  NEO  HEO2  single  0.890  0.020  1.040
 DMO  C    O     deloc   1.245  0.020  1.245
 DMO  C    OH    deloc   1.244  0.020  1.244

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 DMO  C     CAO  CBO   111.09  3.000
 DMO  C     CAO  NO    114.00  3.000
 DMO  CBO   CAO  NO    109.87  3.000
 DMO  C     CAO  CO    109.30  3.000
 DMO  CBO   CAO  CO    107.84  3.000
 DMO  NO    CAO  CO    104.36  3.000
 DMO  HCO1  CO   F2    107.84  3.000
 DMO  HCO1  CO   F1    108.20  3.000
 DMO  F2    CO   F1    105.60  3.000
 DMO  HCO1  CO   CAO   111.36  3.000
 DMO  F2    CO   CAO   110.18  3.000
 DMO  F1    CO   CAO   113.36  3.000
 DMO  HNO2  NO   HNO1  104.42  3.000
 DMO  HNO2  NO   CAO   107.99  3.000
 DMO  HNO1  NO   CAO   109.31  3.000
 DMO  HBO2  CBO  HBO1  106.51  3.000
 DMO  HBO2  CBO  CGO   108.37  3.000
 DMO  HBO1  CBO  CGO   108.87  3.000
 DMO  HBO2  CBO  CAO   108.78  3.000
 DMO  HBO1  CBO  CAO   108.94  3.000
 DMO  CGO   CBO  CAO   115.04  3.000
 DMO  HGO2  CGO  HGO1  106.52  3.000
 DMO  HGO2  CGO  CDO   108.04  3.000
 DMO  HGO1  CGO  CDO   108.80  3.000
 DMO  HGO2  CGO  CBO   111.43  3.000
 DMO  HGO1  CGO  CBO   110.30  3.000
 DMO  CDO   CGO  CBO   111.58  3.000
 DMO  HDO2  CDO  HDO1  105.93  3.000
 DMO  HDO2  CDO  NEO   108.34  3.000
 DMO  HDO1  CDO  NEO   108.16  3.000
 DMO  HDO2  CDO  CGO   108.98  3.000
 DMO  HDO1  CDO  CGO   109.32  3.000
 DMO  NEO   CDO  CGO   115.67  3.000
 DMO  HEO2  NEO  HEO1  105.36  3.000
 DMO  HEO2  NEO  CDO   109.25  3.000
 DMO  HEO1  NEO  CDO   109.29  3.000
 DMO  OH    C    O     126.94  3.000
 DMO  OH    C    CAO   116.31  3.000
 DMO  O     C    CAO   116.75  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 DMO  Var_01  CDO   CGO  CBO  CAO  174.12  30.0  3
 DMO  Var_02  NEO   CDO  CGO  CBO  178.68  30.0  3
 DMO  Var_03  HEO1  NEO  CDO  CGO  -60.13  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DMO  chir_01  CAO  NO  CBO  C  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 DMO  plan-1  CAO  0.020
 DMO  plan-1  C    0.020
 DMO  plan-1  O    0.020
 DMO  plan-1  OH   0.020

